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Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/142100
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dc.contributor.authorGómez Núñez, Alberto-
dc.contributor.authorAlonso Gil, Santiago-
dc.contributor.authorLópez Martínez, Ma. Concepción-
dc.contributor.authorRoura Grabulosa, Pere-
dc.contributor.authorVilà i Arbonès, Anna Maria-
dc.date.accessioned2019-10-10T10:05:30Z-
dc.date.available2019-10-10T10:05:30Z-
dc.date.issued2019-10-03-
dc.identifier.issn2079-4991-
dc.identifier.urihttp://hdl.handle.net/2445/142100-
dc.description.abstractThis work presents experimental and computational studies on ZnO formation after decomposition of a sol-gel precursor containing ethanolamine and Zn(II) acetate. The structural modifications suffered during decomposition of the monomeric and dimeric Zn(II) complexes formed, containing bidentate deprotonated ethanolamine and acetato ligands, have been described experimentally and explained via Car-Parrinello Molecular Dynamics. Additional metadynamics simulations provide an overview of the dimer evolution by the cleavage of the Zn-N bond, the structural changes produced and their effects on the Zn(II) environment. The results provide conclusive evidence of the relevance of ethanolamine used as a stabilizer in the formation of ZnO.-
dc.format.extent1 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherMDPI-
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.3390/nano9101415-
dc.relation.ispartofNanomaterials, 2019, vol. 9, num. 10, p. 1415-1-1415-16-
dc.relation.urihttps://doi.org/10.3390/nano9101415-
dc.rightscc-by (c) Gómez Núñez, Alberto et al., 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es-
dc.sourceArticles publicats en revistes (Enginyeria Electrònica i Biomèdica)-
dc.subject.classificationÒxid de zinc-
dc.subject.classificationDinàmica molecular-
dc.subject.otherZinc oxide-
dc.subject.otherMolecular dynamics-
dc.titleFrom ethanolamine precursor towards ZnO - How N is released from the experimental and theoretical points of view-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.identifier.idgrec691962-
dc.date.updated2019-10-10T10:05:30Z-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
dc.identifier.pmid31623410-
Appears in Collections:Articles publicats en revistes (Enginyeria Electrònica i Biomèdica)

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